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ASINEX-ZINC00055122

 MMsINC code: MMs00066252
Type: Neutral
Formula: C11H14N5+
SMILES:   [NH2+]=C(Nc1nc(c2c(n1)cc(cc2)C)C)N
InChI:   InChI=1/C11H13N5/c1-6-3-4-8-7(2)14-11(16-10(12)13)15-9(8)5-6/h3-5H,1-2H3,(H4,12,13,14,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-76.7541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.268 g/mol  logS: -3.84914  SlogP: -0.26766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00998676  Sterimol/B1: 2.38595  Sterimol/B2: 2.48263  Sterimol/B3: 2.5203
  Sterimol/B4: 6.36859  Sterimol/L: 14.0269 
 
 Surface and Volume Properties
  Accessible surface: 437.082  Positive charged surface: 303.943  Negative charged surface: 128.479  Volume: 212.625
  Hydrophobic surface: 259.799  Hydrophilic surface: 177.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00066253
ASINEX-ZINC00055122